ethyl (2R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoyl]piperidine-2-carboxylate

Systemtic Name: ethyl (2R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoyl]piperidine-2-carboxylate Openeye Name: ethyl (2R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]piperidine-2-carboxylate CAS Name: (2R)-1-[2-[4-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]-1-oxoethyl]-2-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (2R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]piperidine-2-carboxylate Traditional Name: (2R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]pipecolinic acid ethyl ester Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCCN1C(=O)C[NH+]2CCC(CC2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

CCOC(=O)[C@H]1CCCCN1C(=O)C[NH+]2CCC(CC2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H29N3O3S/c1-2-28-22(27)18-8-5-6-12-25(18)20(26)15-24-13-10-16(11-14-24)21-23-17-7-3-4-9-19(17)29-21/h3-4,7,9,16,18H,2,5-6,8,10-15H2,1H3/p+1/t18-/m1/s1